Digging out the molecular connections between the catalytic mechanism of human lysosomal alpha-mannosidase and its pathophysiology

Data for the simulation of wild-type and D74E, G153V, D159N, R229W, and T745R human lysosomal alpha-mannosidase variants. For each of the enzyme variants, a folder has been created including: Both top and crd files for Amber MD simulations and the trajectory files for the classical MD simulations of the six enzyme variants studied in the work. Metadynamics data for the exploration of the puckering of the mannose ring -1 in α-D-mannopyranosyl-(1→6)-β-D-mannopyranose (BMA) (all enzyme variants) Metadynamics data for the first step for the enzymatic cleavage of the glycosidic bond in BMA (wild-type, D74E)